carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)

C73H95N7O26S5 — CID 176538048

About carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) (PubChem CID 176538048) has the molecular formula C73H95N7O26S5 and a molecular weight of 1646.92 g/mol. Its IUPAC name is carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide).

Molecular Properties

• Compound Name: carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
• PubChem CID: 176538048
• Molecular Formula: C73H95N7O26S5
• Molecular Weight: 1646.92 g/mol
• Exact Mass: 1645.49
• IUPAC Name: carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
• SMILES: CC(C)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C72H95N7O15S2.CO2.3O3S/c1-49(2)75-70(87)77-59(69(85)86)37-34-55(80)24-11-9-7-8-10-12-29-66(82)76-60(46-54-47-73-48-74-54)63(81)45-53(68(83)84)44-50-30-35-56(36-31-50)94-67-51(32-38-64-71(3,4)57-25-13-15-27-61(57)78(64)40-17-19-42-95(88,89)90)22-21-23-52(67)33-39-65-72(5,6)58-26-14-16-28-62(58)79(65)41-18-20-43-96(91,92)93;2-1-3;3*1-4(2)3/h13-16,25-28,30-33,35-36,38-39,47-49,53,59-60H,7-12,17-24,29,34,37,40-46H2,1-6H3,(H7-,73,74,75,76,77,82,83,84,85,86,87,88,89,90,91,92,93);;;;/t53-,59+,60+;;;;/m1..../s1
• InChIKey: UMYYHHNOZDHAFS-VDQIXCRCSA-N
• XLogP: 7.43
• TPSA: 522.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The IUPAC name of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) (CID 176538048) is carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide).

What is the SMILES notation for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The canonical SMILES for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) is CC(C)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The InChIKey is UMYYHHNOZDHAFS-VDQIXCRCSA-N. The full InChI is InChI=1S/C72H95N7O15S2.CO2.3O3S/c1-49(2)75-70(87)77-59(69(85)86)37-34-55(80)24-11-9-7-8-10-12-29-66(82)76-60(46-54-47-73-48-74-54)63(81)45-53(68(83)84)44-50-30-35-56(36-31-50)94-67-51(32-38-64-71(3,4)57-25-13-15-27-61(57)78(64)40-17-19-42-95(88,89)90)22-21-23-52(67)33-39-65-72(5,6)58-26-14-16-28-62(58)79(65)41-18-20-43-96(91,92)93;2-1-3;3*1-4(2)3/h13-16,25-28,30-33,35-36,38-39,47-49,53,59-60H,7-12,17-24,29,34,37,40-46H2,1-6H3,(H7-,73,74,75,76,77,82,83,84,85,86,87,88,89,90,91,92,93);;;;/t53-,59+,60+;;;;/m1..../s1.

What are the key properties of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) has a molecular weight of 1646.92 g/mol, XLogP of 7.43, 39 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 176538048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).